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Lattice optimization of Si-Cu interfaces on the atomic scale

Johansson, Dan LU ; Hansson, Per LU and Melin, Solveig LU (2017) In Computational Materials Science 128. p.59-66
Abstract
Molecular dynamics is used to simulate a thin copper coated silicon film. To increase the understanding in design optimization of copper coated silicon structures, the two crystals that the film consists of are oriented in 17 different lattice orientation combinations and a shear load is applied on the top of the copper coating while the bottom of the silicon base is fixed. The force-displacement and centrosymmetry-displacement relations are studied and a correlation between these two is shown. The results show that, near the interface, the lattice orientations affect the atom arrangement and the atom movements. This has a large impact on the mechanical properties such as the stiffness, the shear resistance and the maximum load.... (More)
Molecular dynamics is used to simulate a thin copper coated silicon film. To increase the understanding in design optimization of copper coated silicon structures, the two crystals that the film consists of are oriented in 17 different lattice orientation combinations and a shear load is applied on the top of the copper coating while the bottom of the silicon base is fixed. The force-displacement and centrosymmetry-displacement relations are studied and a correlation between these two is shown. The results show that, near the interface, the lattice orientations affect the atom arrangement and the atom movements. This has a large impact on the mechanical properties such as the stiffness, the shear resistance and the maximum load. Furthermore, the results show that some lattice orientation combinations have an initial stiffness that is more than four times larger than the initial stiffnesses of other lattice orientation combinations. Also, the ability to absorb strain energy varies largely between cases. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
copper coated silicon, nanosized film, lattice orientation, molecular dynamics, centrosymmetry
in
Computational Materials Science
volume
128
pages
8 pages
publisher
Elsevier
external identifiers
  • scopus:84998704950
  • wos:000391022600009
ISSN
0927-0256
DOI
10.1016/j.commatsci.2016.11.021
language
English
LU publication?
yes
id
7d71acbc-70a5-49b4-9a0a-e68bf80c9211
date added to LUP
2016-09-26 11:58:48
date last changed
2018-01-07 11:28:22
@article{7d71acbc-70a5-49b4-9a0a-e68bf80c9211,
  abstract     = {Molecular dynamics is used to simulate a thin copper coated silicon film. To increase the understanding in design optimization of copper coated silicon structures, the two crystals that the film consists of are oriented in 17 different lattice orientation combinations and a shear load is applied on the top of the copper coating while the bottom of the silicon base is fixed. The force-displacement and centrosymmetry-displacement relations are studied and a correlation between these two is shown. The results show that, near the interface, the lattice orientations affect the atom arrangement and the atom movements. This has a large impact on the mechanical properties such as the stiffness, the shear resistance and the maximum load. Furthermore, the results show that some lattice orientation combinations have an initial stiffness that is more than four times larger than the initial stiffnesses of other lattice orientation combinations. Also, the ability to absorb strain energy varies largely between cases.},
  author       = {Johansson, Dan and Hansson, Per and Melin, Solveig},
  issn         = {0927-0256},
  keyword      = {copper coated silicon, nanosized film, lattice orientation, molecular dynamics, centrosymmetry},
  language     = {eng},
  pages        = {59--66},
  publisher    = {Elsevier},
  series       = {Computational Materials Science},
  title        = {Lattice optimization of Si-Cu interfaces on the atomic scale},
  url          = {http://dx.doi.org/10.1016/j.commatsci.2016.11.021},
  volume       = {128},
  year         = {2017},
}